==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-FEB-06 2G69 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.Y.KOVALEVSKY,F.LIU . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 31.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 14 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A P 0 0 130 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 178.8 26.2 32.7 20.3 2 2 A Q - 0 0 179 2,-0.0 2,-0.6 0, 0.0 0, 0.0 -0.963 360.0-164.8-119.5 111.9 25.7 32.9 24.0 3 3 A I - 0 0 74 -2,-0.5 2,-0.2 6,-0.0 0, 0.0 -0.848 6.3-156.2-105.3 119.1 22.2 31.6 24.9 4 4 A T - 0 0 92 -2,-0.6 3,-0.3 4,-0.1 -2,-0.0 -0.503 18.9-129.0 -82.7 168.2 20.6 32.1 28.2 5 5 A L S S+ 0 0 115 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.0 0.114 72.4 111.2-119.0 23.6 17.9 29.7 29.4 6 6 A W S S+ 0 0 244 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.848 93.2 25.5 -64.5 -32.9 14.9 31.9 30.4 7 7 A K S S- 0 0 167 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.793 113.7 -72.0-118.3 169.5 13.1 30.5 27.4 8 8 A R - 0 0 190 -2,-0.3 2,-2.2 1,-0.1 -2,-0.1 -0.334 51.9-114.4 -60.7 139.0 13.7 27.2 25.6 9 9 A P + 0 0 22 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.448 52.3 166.4 -83.5 75.8 17.0 27.3 23.7 10 10 A L E +A 23 0A 71 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.774 5.9 170.5 -93.9 132.3 15.5 27.1 20.2 11 11 A V E -A 22 0A 20 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.892 36.8 -97.8-133.9 165.1 17.6 27.9 17.2 12 12 A T E -A 21 0A 84 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.734 38.9-172.3 -84.3 129.6 17.3 27.6 13.4 13 13 A I E -AB 20 66A 2 7,-2.9 7,-2.4 -2,-0.4 2,-0.5 -0.860 15.8-144.4-115.5 158.9 19.0 24.6 11.8 14 14 A K E +AB 19 65A 75 51,-2.3 51,-2.7 -2,-0.3 2,-0.3 -0.992 30.0 157.1-125.8 121.1 19.5 23.8 8.2 15 15 A I E > +AB 18 64A 2 3,-2.4 3,-2.0 -2,-0.5 49,-0.1 -0.993 68.4 1.9-147.6 135.0 19.3 20.1 7.1 16 16 A G T 3 S- 0 0 43 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.831 129.9 -61.2 53.8 32.0 18.5 18.6 3.8 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.523 115.1 114.8 78.1 10.3 18.4 22.2 2.4 18 18 A Q E < -A 15 0A 75 -3,-2.0 -3,-2.4 2,-0.0 2,-0.4 -0.896 63.2-131.6-115.2 138.4 15.5 23.0 4.8 19 19 A L E +A 14 0A 120 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.760 34.7 166.9 -88.4 133.3 15.3 25.5 7.7 20 20 A K E -A 13 0A 30 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.4 -0.925 35.9-115.5-137.5 160.0 13.8 24.0 10.9 21 21 A E E +A 12 0A 125 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.850 39.0 179.3 -96.4 136.5 13.6 25.1 14.5 22 22 A A E -A 11 0A 1 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.981 27.1-122.1-141.7 153.5 15.4 22.9 17.0 23 23 A L E -Ac 10 84A 31 60,-3.0 62,-3.1 -2,-0.3 2,-0.8 -0.791 20.1-135.4 -94.4 125.6 16.1 22.6 20.7 24 24 A L E - c 0 85A 34 -15,-2.6 2,-0.5 -2,-0.5 62,-0.2 -0.759 31.8-175.9 -82.4 112.7 19.7 22.6 22.0 25 25 A D > - 0 0 51 60,-2.8 3,-1.5 -2,-0.8 62,-0.3 -0.868 25.4-178.1-124.4 100.1 19.5 19.8 24.6 26 26 A T T 3 S+ 0 0 82 -2,-0.5 -1,-0.1 1,-0.3 61,-0.1 0.682 87.1 62.3 -69.2 -18.2 22.6 19.0 26.7 27 27 A G T 3 S+ 0 0 66 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.436 89.1 84.2 -87.6 0.3 20.6 16.2 28.4 28 28 A A < - 0 0 18 -3,-1.5 59,-2.9 57,-0.2 60,-0.2 -0.872 59.6-162.9-102.1 130.2 20.2 14.3 25.0 29 29 A D S S+ 0 0 97 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.865 76.2 32.2 -73.7 -36.0 23.0 12.0 23.8 30 30 A D S S- 0 0 92 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.634 81.5-109.4-124.7 170.3 21.7 12.0 20.3 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.917 26.5-172.1-109.1 129.9 19.9 14.2 17.7 32 32 A V E -dE 76 84A 16 52,-1.6 52,-2.8 -2,-0.4 2,-0.3 -0.995 4.6-176.9-126.9 123.9 16.3 13.5 16.6 33 33 A I E -d 77 0A 0 43,-2.8 45,-2.4 -2,-0.4 3,-0.1 -0.934 31.8 -98.2-124.2 144.6 14.6 15.5 13.8 34 34 A E - 0 0 75 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.030 59.0 -71.3 -55.8 157.9 11.1 15.3 12.4 35 35 A E S S+ 0 0 124 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.212 72.4 148.8 -54.7 137.2 10.2 13.2 9.4 36 36 A M - 0 0 20 -3,-0.1 2,-0.4 2,-0.0 -20,-0.1 -0.963 51.1 -76.0-161.9 165.7 11.6 14.8 6.2 37 37 A S + 0 0 97 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.617 54.9 158.6 -67.6 115.3 13.0 14.4 2.7 38 38 A L - 0 0 29 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.996 31.8-134.0-138.8 146.6 16.6 13.2 2.8 39 39 A P + 0 0 109 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.501 60.3 42.7 -87.7 160.3 18.8 11.4 0.3 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.264 86.3 -45.9 105.5 173.5 21.0 8.4 1.0 41 41 A R - 0 0 178 19,-0.1 19,-0.4 -2,-0.1 2,-0.3 -0.477 50.1-179.8 -87.5 157.0 21.0 5.2 3.0 42 42 A W - 0 0 111 -2,-0.1 17,-0.2 17,-0.1 15,-0.0 -0.936 21.9-130.0-151.3 164.1 19.8 4.7 6.5 43 43 A K E -F 58 0A 34 15,-1.6 15,-3.1 -2,-0.3 2,-0.2 -0.953 30.0-114.6-120.6 137.1 19.4 2.0 9.2 44 44 A P E +F 57 0A 75 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.526 41.6 165.6 -72.3 138.7 16.2 1.4 11.2 45 45 A K E -F 56 0A 91 11,-2.3 11,-2.7 -2,-0.2 2,-0.4 -0.928 26.2-140.4-140.6 162.5 16.4 2.1 15.0 46 46 A M E +F 55 0A 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.985 23.2 174.8-123.1 140.5 13.8 2.5 17.8 47 47 A I E -F 54 0A 41 7,-2.2 7,-4.0 -2,-0.4 2,-0.1 -0.915 38.5 -81.8-134.7 167.4 14.1 5.1 20.6 48 48 A G E +F 53 0A 63 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.419 52.3 168.0 -67.4 138.1 12.1 6.3 23.5 49 49 A G E > -F 52 0A 30 3,-2.2 3,-0.9 -2,-0.1 2,-0.3 -0.845 46.6 -67.4-137.4 176.9 9.3 8.8 22.8 50 50 A I T 3 S+ 0 0 148 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.567 124.5 11.6 -64.1 126.0 6.3 10.4 24.4 51 51 A G T 3 S- 0 0 91 -2,-0.3 2,-0.3 3,-0.0 -1,-0.2 0.072 135.3 -47.3 97.4 -23.9 3.8 7.7 24.8 52 52 A G E < S-F 49 0A 38 -3,-0.9 -3,-2.2 -5,-0.0 2,-0.1 -0.989 93.0 -15.0 156.6-155.8 6.2 4.9 24.0 53 53 A L E -F 48 0A 122 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.393 52.5-152.7 -76.1 150.9 8.8 3.9 21.5 54 54 A I E -F 47 0A 27 -7,-4.0 -7,-2.2 -2,-0.1 2,-0.4 -0.952 13.5-125.1-126.8 151.1 9.3 5.6 18.2 55 55 A K E +F 46 0A 118 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.723 35.1 176.9 -84.0 126.4 10.7 4.3 14.9 56 56 A V E -F 45 0A 4 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.889 30.1-128.9-129.2 158.8 13.5 6.4 13.4 57 57 A R E -FG 44 77A 70 20,-2.6 20,-2.6 -2,-0.3 2,-0.7 -0.963 25.0-142.1-102.2 123.4 15.8 6.2 10.5 58 58 A Q E -FG 43 76A 36 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.5 -0.809 18.2-172.6 -92.9 115.5 19.5 6.6 11.4 59 59 A Y E - G 0 75A 11 16,-2.8 16,-2.5 -2,-0.7 3,-0.3 -0.925 7.7-155.5-103.8 127.6 21.4 8.7 8.9 60 60 A D E + 0 0 46 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.696 68.9 18.3-100.8 153.9 25.2 8.9 9.3 61 61 A Q E S+ 0 0 156 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.864 80.0 165.1 61.4 40.7 27.6 11.6 8.1 62 62 A I E - G 0 73A 27 11,-2.5 11,-1.9 -3,-0.3 2,-0.5 -0.736 34.7-132.8 -87.9 133.6 24.8 14.2 7.6 63 63 A I E + G 0 72A 86 -2,-0.3 -47,-0.5 9,-0.2 2,-0.4 -0.764 33.2 172.0 -85.6 129.2 25.7 17.8 7.2 64 64 A I E -BG 15 71A 1 7,-2.8 7,-2.4 -2,-0.5 2,-0.5 -0.996 26.2-143.0-136.7 141.4 23.7 20.1 9.4 65 65 A E E -BG 14 70A 71 -51,-2.7 -51,-2.3 -2,-0.4 2,-0.6 -0.940 14.0-166.6-108.4 131.9 24.0 23.8 10.1 66 66 A I E > S-BG 13 69A 2 3,-3.0 3,-2.0 -2,-0.5 -53,-0.2 -0.965 75.8 -29.0-120.7 107.5 23.2 24.8 13.7 67 67 A A T 3 S- 0 0 41 -55,-2.7 -1,-0.1 -2,-0.6 -54,-0.1 0.856 129.5 -45.6 46.7 41.0 22.8 28.5 14.1 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.376 115.8 115.8 91.2 -1.8 25.2 29.0 11.3 69 69 A H E < - G 0 66A 92 -3,-2.0 -3,-3.0 2,-0.0 2,-0.3 -0.900 59.8-136.6-104.8 122.9 27.7 26.5 12.5 70 70 A K E + G 0 65A 150 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.573 27.2 174.0 -83.5 139.4 28.3 23.4 10.2 71 71 A A E - G 0 64A 4 -7,-2.4 -7,-2.8 -2,-0.3 2,-0.4 -0.959 23.1-145.3-143.6 151.0 28.6 20.0 11.7 72 72 A I E + G 0 63A 99 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.976 45.9 102.8-116.1 129.8 28.8 16.4 10.5 73 73 A G E - G 0 62A 15 -11,-1.9 -11,-2.5 -2,-0.4 2,-0.3 -0.989 65.5 -51.7-178.9-169.7 27.2 13.6 12.4 74 74 A T E - 0 0 47 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.682 42.4-168.8 -86.2 138.2 24.4 11.1 12.9 75 75 A V E - G 0 59A 0 -16,-2.5 -16,-2.8 -2,-0.3 2,-0.5 -0.988 13.9-146.2-128.0 134.5 20.8 12.2 12.8 76 76 A L E -dG 32 58A 10 -45,-2.5 -43,-2.8 -2,-0.4 2,-0.5 -0.896 18.5-159.7 -99.4 125.3 17.8 10.1 13.8 77 77 A V E +dG 33 57A 2 -20,-2.6 -20,-2.6 -2,-0.5 -43,-0.2 -0.938 35.3 103.1-115.9 121.7 14.8 11.0 11.7 78 78 A G S S- 0 0 2 -45,-2.4 2,-2.3 -2,-0.5 -43,-0.2 -0.968 76.2 -46.6-177.0-175.8 11.3 10.2 12.8 79 79 A P + 0 0 64 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.361 66.0 152.9 -81.2 73.6 8.1 11.5 14.3 80 80 A T - 0 0 20 -2,-2.3 -45,-0.1 1,-0.1 -46,-0.1 -0.735 45.2-139.8 -94.9 145.1 9.3 13.6 17.2 81 81 A P S S+ 0 0 97 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.683 92.1 33.8 -74.4 -19.2 7.2 16.5 18.5 82 82 A V S S- 0 0 57 -59,-0.0 2,-0.5 -50,-0.0 -60,-0.1 -0.995 84.0-123.4-138.3 131.6 10.4 18.6 19.0 83 83 A N - 0 0 9 -62,-0.4 -60,-3.0 -2,-0.4 2,-0.5 -0.735 35.7-159.5 -73.9 125.1 13.6 18.7 16.9 84 84 A I E -cE 23 32A 34 -52,-2.8 -52,-1.6 -2,-0.5 2,-0.7 -0.960 16.4-158.7-118.9 122.7 16.3 17.9 19.4 85 85 A I E -c 24 0A 0 -62,-3.1 -60,-2.8 -2,-0.5 -57,-0.2 -0.913 26.1-170.5 -96.6 110.6 20.0 18.7 18.9 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.4 -62,-0.2 3,-1.7 -0.318 39.6 -82.2 -96.1-174.9 21.9 16.4 21.3 87 87 A R H 3> S+ 0 0 116 -59,-2.9 4,-2.4 -62,-0.3 5,-0.2 0.755 117.2 72.2 -63.1 -29.6 25.5 16.2 22.4 88 88 A N H 34 S+ 0 0 39 -59,-1.4 -1,-0.3 1,-0.2 4,-0.2 0.838 115.1 25.5 -54.8 -32.3 26.6 14.2 19.4 89 89 A L H X> S+ 0 0 0 -3,-1.7 4,-0.9 2,-0.1 3,-0.6 0.749 113.8 64.2-101.8 -30.3 26.2 17.4 17.4 90 90 A L H ><>S+ 0 0 12 -4,-2.4 5,-2.3 1,-0.2 3,-0.7 0.867 101.5 54.5 -58.4 -34.9 26.7 20.0 20.1 91 91 A T G ><5S+ 0 0 84 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.811 101.7 59.0 -65.4 -31.9 30.3 18.8 20.5 92 92 A Q G <45S+ 0 0 111 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.720 107.2 45.2 -72.5 -20.7 30.9 19.3 16.8 93 93 A I G <<5S- 0 0 40 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.270 116.9-111.5-103.2 8.0 30.1 23.0 17.1 94 94 A G T < 5 + 0 0 57 -3,-0.9 -3,-0.2 1,-0.2 2,-0.2 0.773 53.1 175.6 74.4 27.0 32.2 23.5 20.2 95 95 A A < - 0 0 52 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.460 4.1-179.3 -71.9 136.0 29.2 24.1 22.5 96 96 A T - 0 0 109 -2,-0.2 2,-0.5 2,-0.0 -1,-0.0 -0.929 28.6-128.1-131.4 152.9 29.8 24.5 26.2 97 97 A L - 0 0 112 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.931 34.6-169.4 -95.6 129.9 27.7 25.1 29.3 98 98 A N 0 0 115 -2,-0.5 -2,-0.0 1,-0.1 0, 0.0 -0.969 360.0 360.0-129.9 134.6 29.1 28.0 31.3 99 99 A F 0 0 264 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.0 0.230 360.0 360.0-159.7 360.0 28.4 29.4 34.7